CID 71317514

Details

• Internal ID: 4f2cc0f7-bf3d-465b-81e6-a7539794c7ac
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Kainoids
• IUPAC Name: 5-[5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]pyridine-2-carboxylic acid
• SMILES (Canonical): C1C(C(C(N1)C(=O)O)CC(=O)O)C2=CN=C(C=C2)C(=O)O
• SMILES (Isomeric): C1C(C(C(N1)C(=O)O)CC(=O)O)C2=CN=C(C=C2)C(=O)O
• InChI: InChI=1S/C13H14N2O6/c16-10(17)3-7-8(5-15-11(7)13(20)21)6-1-2-9(12(18)19)14-4-6/h1-2,4,7-8,11,15H,3,5H2,(H,16,17)(H,18,19)(H,20,21)
• InChI Key: GOUSHYKCXZKVEY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄N₂O₆
• Molecular Weight: 294.26 g/mol
• Exact Mass: 294.08518617 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): 0.01
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7527	75.27%
Caco-2	-	0.7419	74.19%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8533	85.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9717	97.17%
P-glycoprotein inhibitior	-	0.9473	94.73%
P-glycoprotein substrate	-	0.8572	85.72%
CYP3A4 substrate	-	0.5791	57.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7913	79.13%
CYP3A4 inhibition	-	0.9832	98.32%
CYP2C9 inhibition	-	0.9282	92.82%
CYP2C19 inhibition	-	0.9133	91.33%
CYP2D6 inhibition	-	0.9156	91.56%
CYP1A2 inhibition	-	0.8170	81.70%
CYP2C8 inhibition	-	0.6712	67.12%
CYP inhibitory promiscuity	-	0.9821	98.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7165	71.65%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9388	93.88%
Skin irritation	-	0.7765	77.65%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6395	63.95%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5814	58.14%
skin sensitisation	-	0.9040	90.40%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.9080	90.80%
Acute Oral Toxicity (c)	III	0.5378	53.78%
Estrogen receptor binding	-	0.7394	73.94%
Androgen receptor binding	-	0.7078	70.78%
Thyroid receptor binding	-	0.7201	72.01%
Glucocorticoid receptor binding	+	0.6438	64.38%
Aromatase binding	-	0.5929	59.29%
PPAR gamma	-	0.6041	60.41%
Honey bee toxicity	-	0.9392	93.92%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.4948	49.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.53%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.73%	97.09%
CHEMBL1811	P34995	Prostanoid EP1 receptor	85.76%	95.71%
CHEMBL4208	P20618	Proteasome component C5	83.85%	90.00%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	81.32%	94.55%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.09%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71317514
• LOTUS: LTS0163902
• wikiData: Q105014600